A quantum chemistry investigation of hydrogen abstraction from borazanaphthalene

In this work, hydrogen abstraction from borazanaphthalene was explored at M06-2X/6-311G(d,p) level of theory. The energetic stability of possible isomers of hydrogen abstraction was illustrated. Computations reveled larger energetic stability of B-I and B-II isomers are 14.96 and 15.24 kcal/mol more stable than N-I and N-II isomers. Reaction and activation energies, as well as thermodynamic parameters, of hydrogen abstraction reactions were computed. Aromaticity of the considered molecules was investigated using indices, including geometry-based (HOMA). Larger HOMA values were found B-I and B-II molecules than N-I and N-II molecules . Molecular orbital analysis and reactivity global parameters of the radicals were provided. Rotational constants of radicals were computed, and linear correlations between rotational constants against volume of mono-radical were informed. The most intense vibration mode of IR- and Raman-active radicals was described. Also, ESR parameters of mono-radical borazanaphthalene were reported.